disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate

C21H15Cl2N6Na2O10S3- — CID 135992758

About disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate

disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate (PubChem CID 135992758) has the molecular formula C21H15Cl2N6Na2O10S3- and a molecular weight of 724.47 g/mol. Its IUPAC name is disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate.

Molecular Properties

• Compound Name: disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate
• PubChem CID: 135992758
• Molecular Formula: C21H15Cl2N6Na2O10S3-
• Molecular Weight: 724.47 g/mol
• Exact Mass: 722.92
• IUPAC Name: disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate
• SMILES: O=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2c(SOO[O-])cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1.[Na+].[Na+]
• InChI: InChI=1S/C21H15Cl2N6O6S2.2Na.H2O4S/c1-2-37(32,33)14-6-3-12(4-7-14)28-29-17-16(36-35-34-31)10-11-9-13(5-8-15(11)18(17)30)24-21-26-19(22)25-20(23)27-21;;;1-5(2,3)4/h3-10,30-31H,1-2H2,(H,24,25,26,27);;;(H2,1,2,3,4)/q-1;2*+1;/p-2/b29-28+
• InChIKey: ZSYSKNBUTUZVFC-IAXIIBAVSA-L
• XLogP: -1.95
• TPSA: 248.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.47
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate?

The IUPAC name of disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate (CID 135992758) is disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate.

What is the SMILES notation for disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate?

The canonical SMILES for disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate is O=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2c(SOO[O-])cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1.[Na+].[Na+].

What is the InChIKey of disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate?

The InChIKey is ZSYSKNBUTUZVFC-IAXIIBAVSA-L. The full InChI is InChI=1S/C21H15Cl2N6O6S2.2Na.H2O4S/c1-2-37(32,33)14-6-3-12(4-7-14)28-29-17-16(36-35-34-31)10-11-9-13(5-8-15(11)18(17)30)24-21-26-19(22)25-20(23)27-21;;;1-5(2,3)4/h3-10,30-31H,1-2H2,(H,24,25,26,27);;;(H2,1,2,3,4)/q-1;2*+1;/p-2/b29-28+;;;.

What are the key properties of disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate?

disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate has a molecular weight of 724.47 g/mol, XLogP of -1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate is sourced from PubChem (CID 135992758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).